smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=N[N-]c1nc2ccccc2o1)c1ncccn1	ZINC000005831280	170145011	/nfs/dbraw/zinc/14/50/11/170145011.db2.gz	FTVKANYOVYWVHC-MFOYZWKCSA-N	-1	1	253.265	2.454	1	30		CEEFMM
CC1(C)OC(=O)C(=CNc2cccc(C(=O)[O-])c2)C(=O)O1	ZINC000006498256	170207280	/nfs/dbraw/zinc/20/72/80/170207280.db2.gz	WCPIQAIIIVPSSD-VIZOYTHASA-N	-1	1	291.259	2.166	1	30		CEEFMM
O=C1c2ccc([O-])cc2O[C@]2(O)Oc3ccccc3C=C12	ZINC000005822848	170144005	/nfs/dbraw/zinc/14/40/05/170144005.db2.gz	MHUIMPYETBTSBU-MRXNPFEDSA-N	-1	1	282.251	2.089	1	30		CEEFMM
CC(=O)C1=C([O-])SC(=Cc2ccc(O)cc2)C1=O	ZINC000043300418	175001202	/nfs/dbraw/zinc/00/12/02/175001202.db2.gz	LSFUKRSRYPGFIO-POHAHGRESA-N	-1	1	262.286	2.408	1	30		CEEFMM
COc1ccc(OC)c2c1C(=O)C(=O)C(Cl)=C2[O-]	ZINC000005724394	170133078	/nfs/dbraw/zinc/13/30/78/170133078.db2.gz	XJLYOYNTPBJMJX-UHFFFAOYSA-N	-1	1	268.652	2.091	1	30		CEEFMM
C/C=C/C=C/C=C(C)C=CC([O-])=C1C(=O)CNC1=O	ZINC000014685267	560224332	/nfs/dbraw/zinc/22/43/32/560224332.db2.gz	JJFGJQNWIJPCAN-AJOOJNDDSA-N	-1	1	259.305	2.132	1	30	in-vitro	CEEFMM
C[C@H]1OC2=C(C(=O)C(=O)c3cccc([O-])c32)C1(C)C	ZINC000169312048	188657042	/nfs/dbraw/zinc/65/70/42/188657042.db2.gz	NDNWQVVHBCSHSL-SSDOTTSWSA-N	-1	1	258.273	2.314	1	30		CEEFMM
O=C1c2ccc([O-])cc2O/C1=C\c1cc(O)c(O)c(O)c1	ZINC000072177204	176334371	/nfs/dbraw/zinc/33/43/71/176334371.db2.gz	SBVOOJGJEOGEBY-ACAGNQJTSA-N	-1	1	286.239	2.125	1	30	in-vitro	CEEFMM
N#Cc1c2[n-]cnn2c(=S)nc1-c1ccc(F)cc1	ZINC000096932757	185132200	/nfs/dbraw/zinc/13/22/00/185132200.db2.gz	IWFIBATVCAHAOP-UHFFFAOYSA-N	-1	1	271.280	2.091	1	30		CEEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc2c(c1)OCO2	ZINC000040392763	174252447	/nfs/dbraw/zinc/25/24/47/174252447.db2.gz	RDEBPSOWBRMJTO-CPSFFCFKSA-N	-1	1	298.250	2.443	1	30		CEEFMM
COc1cc2c(cc1[O-])C(=O)C1=C(O[C@H](C)C1(C)C)C2=O	ZINC000066097470	523020740	/nfs/dbraw/zinc/02/07/40/523020740.db2.gz	ONWBHJPOSPWLPJ-SSDOTTSWSA-N	-1	1	288.299	2.479	1	30		CEEFMM
Nc1ccccc1[C@]1([S-])N=CC(Br)=CN1	ZINC000205424974	344528453	/nfs/dbraw/zinc/52/84/53/344528453.db2.gz	CNADFPOKSKKOMQ-SNVBAGLBSA-N	-1	1	284.182	2.219	2	30		CEEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1cccc(O)c1	ZINC000053296691	527120249	/nfs/dbraw/zinc/12/02/49/527120249.db2.gz	UAPAYNCSZBGUGN-ACAGNQJTSA-N	-1	1	270.240	2.420	1	30		CEEFMM
Nc1ccccc1[C@@]1([S-])N=CC(Br)=CN1	ZINC000205424962	344528505	/nfs/dbraw/zinc/52/85/05/344528505.db2.gz	CNADFPOKSKKOMQ-JTQLQIEISA-N	-1	1	284.182	2.219	2	30		CEEFMM
Cc1[n-]c(=O)c(CCc2nc3ccccc3o2)cc1C#N	ZINC000005891306	170150842	/nfs/dbraw/zinc/15/08/42/170150842.db2.gz	SFTCPVSQKOJTMJ-UHFFFAOYSA-N	-1	1	279.299	2.481	1	30		CEEFMM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000005114396	571688031	/nfs/dbraw/zinc/68/80/31/571688031.db2.gz	PPIJHFDNRWNWJU-HZMBPMFUSA-N	-1	1	266.337	2.330	1	30	endogenous,in-man	CEEFMM
C[C@@H]1CCC/C=C\C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000100061694	277670737	/nfs/dbraw/zinc/67/07/37/277670737.db2.gz	AVIRMQMUBGNCKS-AYYIZTPMSA-N	-1	1	290.315	2.495	1	30		CEEFMM
Cc1cc([O-])c2c3c1C(=O)C(=O)C(C)=C3OC[C@H]2C	ZINC000014586754	560222536	/nfs/dbraw/zinc/22/25/36/560222536.db2.gz	VMUMUNGCHYCMDR-SSDOTTSWSA-N	-1	1	258.273	2.331	1	30	biogenic,in-vitro	CEEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(O)cc1O	ZINC000072106542	176316332	/nfs/dbraw/zinc/31/63/32/176316332.db2.gz	CUKVFVMCLBWRHA-DXNYSGJVSA-N	-1	1	286.239	2.125	1	30		CEEFMM
CC(=N[N-]c1nc2ccccc2o1)c1cccc[n+]1[O-]	ZINC000006041634	170170937	/nfs/dbraw/zinc/17/09/37/170170937.db2.gz	LSNSTHTVNOVPHR-MHWRWJLKSA-N	-1	1	268.276	2.297	1	30		CEEFMM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000100772757	571816325	/nfs/dbraw/zinc/81/63/25/571816325.db2.gz	PPIJHFDNRWNWJU-IINYFYTJSA-N	-1	1	266.337	2.330	1	30	endogenous,in-man	CEEFMM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000100772759	571816493	/nfs/dbraw/zinc/81/64/93/571816493.db2.gz	PPIJHFDNRWNWJU-YGRLFVJLSA-N	-1	1	266.337	2.330	1	30	endogenous,in-man	CEEFMM
CC1=C(CCC(=O)[O-])C(=O)C(C)=C(Cc2cccnc2)C1=O	ZINC000038153650	174134614	/nfs/dbraw/zinc/13/46/14/174134614.db2.gz	WCSPQWYYYYNWPC-UHFFFAOYSA-N	-1	1	299.326	2.274	1	30		CEEFMM
C[C@H]1CCC/C=C\C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000013660156	290368509	/nfs/dbraw/zinc/36/85/09/290368509.db2.gz	AVIRMQMUBGNCKS-OAQKJQOQSA-N	-1	1	290.315	2.495	1	30		CEEFMM
O=C1C=C(c2ccc(O)c(O)c2)Cc2cc([O-])cc(O)c21	ZINC000095486265	560061554	/nfs/dbraw/zinc/06/15/54/560061554.db2.gz	MDJSYOAOOVFFIP-UHFFFAOYSA-N	-1	1	284.267	2.331	1	30	biogenic,in-vitro	CEEFMM
CCCCCCCC(=O)N(O)CCC[P@](=O)([O-])O	ZINC000043482231	175056084	/nfs/dbraw/zinc/05/60/84/175056084.db2.gz	GWBDABZSDWGHSK-UHFFFAOYSA-N	-1	1	281.289	2.133	1	30		CEEFMM
O=C(NO)c1ccc(OCc2ccc(F)cc2)cc1[O-]	ZINC000072113235	176318477	/nfs/dbraw/zinc/31/84/77/176318477.db2.gz	DXGYRBRMCOHKPF-UHFFFAOYSA-N	-1	1	277.251	2.229	1	30		CEEFMM
CC(=O)OCCCC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000045255107	175336648	/nfs/dbraw/zinc/33/66/48/175336648.db2.gz	ROGRBHMDLFLTKA-UHFFFAOYSA-N	-1	1	274.272	2.221	1	30		CEEFMM
O=C([O-])C(=O)C=C(O)c1cccn1Cc1ccccc1	ZINC000005974626	170164906	/nfs/dbraw/zinc/16/49/06/170164906.db2.gz	LKRMJZDWDPMTPZ-LCYFTJDESA-N	-1	1	271.272	2.089	1	30		CEEFMM